RDKit
Open-source cheminformatics and machine learning.
RDPickers Namespace Reference

Classes

class  DistPicker
 Abstract base class to do perform item picking (typically molecules) using a distance matrix. More...
 
class  HierarchicalClusterPicker
 Diversity picker based on hierarchical clustering. More...
 
class  MaxMinPicker
 Implements the MaxMin algorithm for picking a subset of item from a pool. More...
 

Functions

double getDistFromLTM (const double *distMat, unsigned int i, unsigned int j)
 function to lookup distance from 1D lower triangular distance matrix More...
 

Function Documentation

double RDPickers::getDistFromLTM ( const double *  distMat,
unsigned int  i,
unsigned int  j 
)

function to lookup distance from 1D lower triangular distance matrix

Parameters
distMat- a pointer to a 1D lower triangular distance matrix
i- row index
j- column index
RETURNS:

if (i == j) : 0.0 if (i > j) : distMat[i*(i-1)/2 + j] if (j < i) : distMat[j*(j-1)/2 + i]